Cadusafos_CONF769_gas

Title:	Cadusafos_CONF769_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387092
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF769_gas
S	1.701321	0.684573	-0.689500
S	-0.711865	-1.517824	-0.489223
P	-0.201383	0.399041	0.102572
O	-1.108158	1.304375	-0.867568
O	-0.322491	0.679958	1.551863
C	2.744366	0.270983	0.777422
C	-2.281987	-1.741944	0.463591
C	4.109274	0.921337	0.570093
C	-3.213125	-2.621630	-0.364664
C	2.847259	-1.231654	0.964489
C	-1.977734	-2.328264	1.829379
C	4.091772	2.441946	0.547908
C	-3.685935	-1.988973	-1.663778
C	-1.168923	2.721702	-0.646232
C	-2.329565	3.089078	0.249054
H	2.253806	0.723241	1.640950
H	-2.739064	-0.756162	0.576798
H	4.567622	0.531375	-0.343445
H	4.746260	0.579396	1.391348
H	-2.727644	-3.581710	-0.563333
H	-4.077880	-2.851080	0.265457
H	1.871965	-1.686454	1.129353
H	3.469555	-1.455370	1.833517
H	3.296856	-1.708060	0.093047
H	-2.901934	-2.452632	2.397919
H	-1.317193	-1.676096	2.396301
H	-1.504347	-3.306382	1.739159
H	3.638164	2.842327	1.455497
H	3.529007	2.830361	-0.300162
H	5.104740	2.838226	0.481721
H	-4.191267	-1.040173	-1.477450
H	-4.389392	-2.642292	-2.179134
H	-2.856335	-1.790410	-2.341128
H	-1.280940	3.166368	-1.635289
H	-0.225408	3.088514	-0.231360
H	-2.393808	4.173596	0.341378
H	-3.272872	2.733653	-0.164142
H	-2.203998	2.670831	1.246176

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.846851
S1	P3	2.080670
S2	P3	2.070069
S2	C7	1.850234
P3	O4	1.607185
P3	O5	1.481224
O4	C14	1.435792
C6	C10	1.517728
C6	H16	1.091269
C6	C8	1.526080
C7	H17	1.092475
C7	C9	1.525409
C7	C11	1.517141
C8	C12	1.520872
C8	H18	1.093940
C8	H19	1.094136
C9	H21	1.094304
C9	C13	1.520362
C9	H20	1.094036
C10	H23	1.092021
C10	H22	1.088679
C10	H24	1.090189
C11	H27	1.090390
C11	H25	1.092177
C11	H26	1.087676
C12	H28	1.090772
C12	H29	1.089400
C12	H30	1.089735
C13	H33	1.089250
C13	H32	1.089619
C13	H31	1.091009
C14	C15	1.511156
C14	H34	1.090188
C14	H35	1.094025
C15	H38	1.088554
C15	H36	1.090335
C15	H37	1.089443

Total SCF energy

	Value	Units
Total Energy	-1683.30975388	Eh
Nuclear Repulsion	1565.66967674	Eh
Electronic Energy	-3248.97943063	Eh
One Electron Energy	-5428.79201284	Eh
Two Electron Energy	2179.81258222	Eh
Potential Energy	-3361.88514093	Eh
Kinetic Energy	1678.57538704	Eh
Virial Ratio	2.00282047
Dispersion correction	-0.017134703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37855	2.27732	-0.10123
y	-0.14278	0.28545	0.14267
z	5.93478	-5.97247	-0.03769
μ [Debye]			0.45485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30975388	Eh
Final Single Point Energy	-1683.32688859
Nuclear Repulsion	1565.66967674	Eh
Dispersion correction	-0.017134703	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License